ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate

C33H32N4O3 — CID 149391836

IUPACethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2nc3cc(C(=O)CCCCn4ccnc4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C33H32N4O3/c1-2-40-31(39)18-13-24-11-14-26(15-12-24)33-32(25-8-4-3-5-9-25)35-28-17-16-27(22-29(28)36-33)30(38)10-6-7-20-37-21-19-34-23-37/h3-5,8-9,11-12,14-17,19,21-23H,2,6-7,10,13,18,20H2,1H3
InChIKeyYNRJKLZVSWOIAI-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.71
Rot. Bonds12

About ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate

ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate (PubChem CID 149391836) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
PubChem CID149391836
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC Nameethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2nc3cc(C(=O)CCCCn4ccnc4)ccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C33H32N4O3/c1-2-40-31(39)18-13-24-11-14-26(15-12-24)33-32(25-8-4-3-5-9-25)35-28-17-16-27(22-29(28)36-33)30(38)10-6-7-20-37-21-19-34-23-37/h3-5,8-9,11-12,14-17,19,21-23H,2,6-7,10,13,18,20H2,1H3
InChIKeyYNRJKLZVSWOIAI-UHFFFAOYSA-N
XLogP6.71
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one
CID 159480935
5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one
CID 160827657
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
1-(4-butylphenyl)-3-imidazol-1-ylpropan-1-one
CID 20518561
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
imidazol-1-ylmethyl 3-phenylpropanoate
CID 14596119
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823
1-[4-(3-imidazol-1-ylpropyl)phenyl]ethanone
CID 142964168

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate (CID 149391836) is ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2nc3cc(C(=O)CCCCn4ccnc4)ccc3nc2-c2ccccc2)cc1.
What is the InChIKey of ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
The InChIKey is YNRJKLZVSWOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-2-40-31(39)18-13-24-11-14-26(15-12-24)33-32(25-8-4-3-5-9-25)35-28-17-16-27(22-29(28)36-33)30(38)10-6-7-20-37-21-19-34-23-37/h3-5,8-9,11-12,14-17,19,21-23H,2,6-7,10,13,18,20H2,1H3.
What are the key properties of ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate?
ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate has a molecular weight of 532.64 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate is sourced from PubChem (CID 149391836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).